(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-10',11'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-yl 3-methylbutanoate

• ChemBase ID: 157465
• Molecular Formular: C20H30O7
• Molecular Mass: 382.448
• Monoisotopic Mass: 382.1991533
• SMILES: CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]1([C@@H]([C@H]([C@H]([C@]31CO3)O2)O)O)C)CO
• Canonical SMILES: OC[C@]12C[C@H](OC(=O)CC(C)C)C(=C[C@H]1O[C@H]1[C@]3([C@]2(C)[C@H](O)[C@H]1O)CO3)C
• InChI: InChI=1S/C20H30O7/c1-10(2)5-14(22)26-12-7-19(8-21)13(6-11(12)3)27-17-15(23)16(24)18(19,4)20(17)9-25-20/h6,10,12-13,15-17,21,23-24H,5,7-9H2,1-4H3/t12-,13+,15+,16+,17+,18+,19+,20-/m0/s1
• InChIKey: DDAUKBBLCGQHIP-CAVDVMKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-10',11'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-yl 3-methylbutanoate
• IUPAC Traditional name: (1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-10',11'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-yl 3-methylbutanoate
• Synonyms: 3α,4β,15-Trihydroxy-8α-(3-methylbutyryloxy)-12,13-epoxytrichothec-9-ene; T-2-Triol solution; (3α,4β,8α)-12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol 8-(3-Methylbutanoate); 12,13-Epoxytrichothec-9-ene-3α,4β,8α,15-tetrol 8-Isovalerate; Deacetyl HT 2 Toxin; T 2 Triol; Toxin T 2 Triol; Toxin T 3; T-2 Toxin Triol; 3α,4β,15-三羟基-8α-(3-甲基丁酰氧)-12,13-环氧单端孢霉-9-烯; T-2-三醇 溶液

Database IDs

• CAS Number: 34114-98-2
• EC Number: 200-835-2
• PubChem SID: 162251602
• PubChem CID: 13797589

CALCULATED PROPERTIES

• Acid pKa: 12.97146
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.13718672
• LogD (pH = 7.4): 0.13718557
• Log P: 0.13718674
• Molar Refractivity: 95.2402 cm^3
• Polarizability: 38.517155 Å^3
• Polar Surface Area: 108.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 42.8 °F; 6 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Concentration: 50 μg/mL in acetonitrile
• Grade: analytical standard, for environmental analysis

DETAILS

Sigma Aldrich - 32913

General description
Certan Vial

Toronto Research Chemicals - T003000

T-2 Toxin Triol is a type-A trichothecene mycotoxin produced by Fusarium, itself a metabolite of T-2 Toxin (T002980).

REFERENCES

• Steinmetz, W., et al.: Eur. J. Med. Chem., 44, 4485 (2009)
• Vishwanath, V., et al.: Anal. Bioanal. Chem., 395, 1355 (2009)
• Beyer, M., et al.: Mycotox. Res., 25, 41 (2009)